2-[(3-chloro-4-hydroxyphenyl)carbamoylamino]-N,N-dimethyl-1,3-benzothiazole-6-carboxamide

C17H15ClN4O3S — CID 151022798

IUPAC2-[(3-chloro-4-hydroxyphenyl)carbamoylamino]-N,N-dimethyl-1,3-benzothiazole-6-carboxamide
SMILESCN(C)C(=O)c1ccc2nc(NC(=O)Nc3ccc(O)c(Cl)c3)sc2c1
InChIInChI=1S/C17H15ClN4O3S/c1-22(2)15(24)9-3-5-12-14(7-9)26-17(20-12)21-16(25)19-10-4-6-13(23)11(18)8-10/h3-8,23H,1-2H3,(H2,19,20,21,25)
InChIKeyLYKXAPUNMUMPBA-UHFFFAOYSA-N
MW390.85 g/mol
LogP4.00
Rot. Bonds3

About 2-[(3-chloro-4-hydroxyphenyl)carbamoylamino]-N,N-dimethyl-1,3-benzothiazole-6-carboxamide

2-[(3-chloro-4-hydroxyphenyl)carbamoylamino]-N,N-dimethyl-1,3-benzothiazole-6-carboxamide (PubChem CID 151022798) has the molecular formula C17H15ClN4O3S and a molecular weight of 390.85 g/mol. Its IUPAC name is 2-[(3-chloro-4-hydroxyphenyl)carbamoylamino]-N,N-dimethyl-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-[(3-chloro-4-hydroxyphenyl)carbamoylamino]-N,N-dimethyl-1,3-benzothiazole-6-carboxamide
PubChem CID151022798
Molecular FormulaC17H15ClN4O3S
Molecular Weight390.85 g/mol
Exact Mass390.06
IUPAC Name2-[(3-chloro-4-hydroxyphenyl)carbamoylamino]-N,N-dimethyl-1,3-benzothiazole-6-carboxamide
SMILESCN(C)C(=O)c1ccc2nc(NC(=O)Nc3ccc(O)c(Cl)c3)sc2c1
InChIInChI=1S/C17H15ClN4O3S/c1-22(2)15(24)9-3-5-12-14(7-9)26-17(20-12)21-16(25)19-10-4-6-13(23)11(18)8-10/h3-8,23H,1-2H3,(H2,19,20,21,25)
InChIKeyLYKXAPUNMUMPBA-UHFFFAOYSA-N
XLogP4.00
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.85
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-4-hydroxyphenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
CID 127053135
N-[2-(3-chloro-4-hydroxyanilino)-1,3-benzothiazol-6-yl]acetamide
CID 142733972
1-(6-chloro-1,3-benzothiazol-2-yl)-3-(3-chloro-4-cyanophenyl)urea
CID 146254972
N-[6-[(2-chlorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]acetamide
CID 46325782
1-(3-chloro-4-hydroxyphenyl)-3-(3,4-dichlorophenyl)urea
CID 64788304
2-(cyclopentylamino)-N,N-dimethyl-1,3-benzothiazole-6-carboxamide
CID 154653472
2-(dimethylcarbamoylamino)-1,3-benzothiazole-6-carboxylic acid
CID 79154501
methyl 2-[(3-methylphenyl)carbamoylamino]-1,3-benzothiazole-6-carboxylate
CID 121080649
3-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxybenzamide
CID 39951417
1-(4-bromo-3-cyanophenyl)-3-(6-chloro-1,3-benzothiazol-2-yl)urea
CID 146255729
1-(3-aminophenyl)-3-(6-chloro-1,3-benzothiazol-2-yl)urea
CID 29051364
1-(4-chlorophenyl)-3-(6-ethoxy-1,3-benzothiazol-2-yl)urea
CID 930081

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-hydroxyphenyl)carbamoylamino]-N,N-dimethyl-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-[(3-chloro-4-hydroxyphenyl)carbamoylamino]-N,N-dimethyl-1,3-benzothiazole-6-carboxamide (CID 151022798) is 2-[(3-chloro-4-hydroxyphenyl)carbamoylamino]-N,N-dimethyl-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-[(3-chloro-4-hydroxyphenyl)carbamoylamino]-N,N-dimethyl-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-[(3-chloro-4-hydroxyphenyl)carbamoylamino]-N,N-dimethyl-1,3-benzothiazole-6-carboxamide is CN(C)C(=O)c1ccc2nc(NC(=O)Nc3ccc(O)c(Cl)c3)sc2c1.
What is the InChIKey of 2-[(3-chloro-4-hydroxyphenyl)carbamoylamino]-N,N-dimethyl-1,3-benzothiazole-6-carboxamide?
The InChIKey is LYKXAPUNMUMPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O3S/c1-22(2)15(24)9-3-5-12-14(7-9)26-17(20-12)21-16(25)19-10-4-6-13(23)11(18)8-10/h3-8,23H,1-2H3,(H2,19,20,21,25).
What are the key properties of 2-[(3-chloro-4-hydroxyphenyl)carbamoylamino]-N,N-dimethyl-1,3-benzothiazole-6-carboxamide?
2-[(3-chloro-4-hydroxyphenyl)carbamoylamino]-N,N-dimethyl-1,3-benzothiazole-6-carboxamide has a molecular weight of 390.85 g/mol, XLogP of 4.00, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-hydroxyphenyl)carbamoylamino]-N,N-dimethyl-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 151022798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).